*>>>>>>>>>>>>>>>>>>> All-hydrogen topology <<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>>>>>>>>>> CHARMM32 ether force field <<<<<<<<<<<<<<<<<<<<<
*>>>>>>>>>>>>>>>>>>>>>> December 2006 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
*>>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<<
*>>>>>>>>>>>> via the CHARMM forum: www.charmm.org <<<<<<<<<<<<<<<
*
34

!updated 2016/8. see toppar_all.history.

!Vorobyov, I., Anisimov, V.M., Greene, S., Venable, R.M., Moser, A.,
!Pastor, R.W., and MacKerell, A.D., Jr. "Additive and Classical Drude
!Polarizable Force Fields for Linear and Cyclic Ethers," Journal of
!Chemical Theory and Computing, 3: 1120-1133, 2007
!
! O-C-C-O torsion modified; HK Lee, RM Venable, RW Pastor August 2007
! 
!Hwankyu Lee, Richard M Venable, Alexander D MacKerell Jr., Richard W Pastor
!Molecular dynamics studies of polyethylene oxide and polyethylene glycol:
!Hydrodynamic radius and shape anisotropy
!Biophysical J., 95: 1590-1599, 2008

MASS  -1  HCA1A      1.00800 H ! Alkane H attached to C(sp3)H  (eq. HA1)
MASS  -1  HCA2A      1.00800 H ! Alkane H attached to C(sp3)H2 (eq. HA2)
MASS  -1  HCA3A      1.00800 H ! Alkane H attached to C(sp3)H3 (eq. HA3)
MASS  -1  HCA25A     1.00800 H ! Alkane H attached to C(sp3)H2 in 5-membered ring
MASS  -1  CC30A     12.01100 C ! -C(sp3)   Carbon (eq. CT)
MASS  -1  CC31A     12.01100 C ! -C(sp3)H  Carbon (eq. CT1)
MASS  -1  CC32A     12.01100 C ! -C(sp3)H2 Carbon (eq. CT2)
MASS  -1  CC33A     12.01100 C ! -C(sp3)H3 Carbon (eq. CT3)
MASS  -1  CC325A    12.01100 C ! -C(sp3)H2 Carbon in 5-membered ring
MASS  -1  CC325B    12.01100 C ! -C(sp3)H2 Carbon in THF (tetrahydrofuran)
MASS  -1  CC326A    12.01100 C ! -C(sp3)H2 Carbon in THP (tetrahydropyran)
MASS  -1  OC30A     15.99940 O ! Ether Oxygen
MASS  -1  OC305A    15.99940 O ! Ether Oxygen in THF

DECL -C2
DECL -O1
DECL +C1

AUTOGENERATE angle dihe patch
DEFAULT FIRST HYD1 LAST HYD2

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!! Linear alkanes from top_all27_alka.inp !!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

Resi ETHA              0.00 ! ethane
Group
 Atom H11 HCA3A        0.09 !    H11      H21
 Atom H12 HCA3A        0.09 !      \      /
 Atom H13 HCA3A        0.09 !  H12--C1--C2--H22
 Atom C1  CC33A       -0.27 !      /      \
Group                       !   H13        H23
 Atom H21 HCA3A        0.09
 Atom H22 HCA3A        0.09
 Atom H23 HCA3A        0.09
 Atom C2  CC33A       -0.27
Bond c1 h11  c1 h12  c1 h13
Bond c1 c2   c2 h21  c2 h22  c2 h23
! IC for ETHA staggered conformer MP2/6-31G* optimized
IC   H11   C1   C2    H21   1.0932  111.18  180.00  111.18   1.0932
IC   H11   C1   C2    H22   1.0932  111.18  -60.00  111.18   1.0932
IC   H11   C1   C2    H23   1.0932  111.18   60.00  111.18   1.0932
IC   H12   C1   C2    H23   1.0932  111.18  180.00  111.18   1.0932
IC   H13   C1   C2    H23   1.0932  111.18  -60.00  111.18   1.0932
IC   C1    C2   H21   BLNK  1.5261  111.18    0.00    0.00   0.0000
patc firs none last none

Resi PROP             0.00 ! propane, adm jr.
Group                      !
 Atom H11 HCA3A       0.09 !  H11   H21    H31
 Atom H12 HCA3A       0.09 !    \    |     /
 Atom H13 HCA3A       0.09 ! H12-C1--C2--C3-H32
 Atom C1  CC33A      -0.27 !    /    |     \
Group                      !  H13   H22    H33
 Atom C2  CC32A      -0.18 !
 Atom H21 HCA2A       0.09 !
 Atom H22 HCA2A       0.09
Group
 Atom H31 HCA3A       0.09
 Atom H32 HCA3A       0.09
 Atom H33 HCA3A       0.09
 Atom C3  CC33A      -0.27
Bond c1 h11 c1 h12  c1 h13
Bond c1 c2  c2 h21  c2 h22
bond c2 c3  c3 h31  c3 h32  c3 h33
! IC for PROP staggered conformer MP2/6-31G* optimized
IC   C1    C2   C3    H31   1.5260  112.39   59.77  110.82   1.0946
IC   C1    C2   C3    H32   1.5260  112.39  180.00  111.49   1.0938
IC   C1    C2   C3    H33   1.5260  112.39  -59.77  110.82   1.0946
IC   H11   C1   C2    C3    1.0946  110.82  -59.77  112.39   1.5260
IC   H11   C1   C2    H21   1.0946  110.82   62.14  109.48   1.0960
IC   H11   C1   C2    H22   1.0946  110.82  178.32  109.48   1.0960
IC   C3    C2   C1    H12   1.5260  112.39   59.77  110.82   1.0946
IC   C3    C2   C1    H13   1.5260  112.39  180.00  111.49   1.0938
patc firs none last none

Resi BUTA             0.00 ! butane
Group
Atom  H11 HCA3A       0.09 !  H11   H21 H31    H41
Atom  H12 HCA3A       0.09 !    \    |   |     /
Atom  H13 HCA3A       0.09 ! H12-C1--C2--C3--C4-H42
Atom  C1  CC33A      -0.27 !    /    |   |     \
Group                      !  H13   H22 H33    H43
Atom  H21 HCA2A       0.09
Atom  H22 HCA2A       0.09
Atom  C2  CC32A      -0.18
Group                
Atom  H31 HCA2A       0.09
Atom  H32 HCA2A       0.09
atom  C3  CC32A      -0.18
Group
atom  H41 HCA3A       0.09
atom  H42 HCA3A       0.09
atom  H43 HCA3A       0.09
atom  C4  CC33A      -0.27
Bond h11 c1  h12 c1  h13 c1  c1 c2
Bond h21 c2  h22 c2  c2  c3
Bond h31 c3  h32 c3  c3  c4
Bond h41 c4  h42 c4  h43 c4
! IC for BUTA trans conformer MP2/6-31G* optimized
IC   C1    C2   C3    C4    1.5263  112.90  180.00  112.90   1.5263
IC   C1    C2   C3    H31   1.5263  112.90   57.85  109.11   1.0973
IC   C1    C2   C3    H32   1.5263  112.90  -57.85  109.11   1.0973
IC   C2    C3   C4    H41   1.5268  112.90  -59.80  110.84   1.0944
IC   C2    C3   C4    H42   1.5268  112.90   59.80  110.84   1.0944
IC   C2    C3   C4    H43   1.5268  112.90  180.00  111.48   1.0940
IC   H11   C1   C2    C3    1.0944  110.84   59.80  112.90   1.5268
IC   H11   C1   C2    H21   1.0944  110.84 -178.34  109.62   1.0973
IC   H11   C1   C2    H22   1.0944  110.84  -62.06  109.62   1.0973
IC   H12   C1   C2    C3    1.0940  111.48 -180.00  112.90   1.5268
IC   H13   C1   C2    C3    1.0944  110.84  -59.80  112.90   1.5268
IC   H21   C2   C3    C4    1.0973  109.11   57.85  112.90   1.5263
IC   H22   C2   C3    C4    1.0973  109.11  -57.85  112.90   1.5263
IC   H31   C3   C4    H43   1.0973  109.62  -58.14  111.48   1.0940
IC   H32   C3   C4    H43   1.0973  109.62   58.14  111.48   1.0940
patc firs none last none

Resi PENT             0.00 ! pentane, adm jr.
Group                
 Atom C1   CC33A     -0.27 !  H11   H21 H31 H41    H51
 Atom H11  HCA3A      0.09 !    \    |   |   |     /
 Atom H12  HCA3A      0.09 ! H12-C1--C2--C3--C4--C5-H52
 Atom H13  HCA3A      0.09 !    /    |   |   |     \
Group                      !  H13   H22 H33 H42    H53
 Atom C2   CC32A     -0.18
 Atom H21  HCA2A      0.09
 Atom H22  HCA2A      0.09
Group                
 Atom C3   CC32A     -0.18
 Atom H31  HCA2A      0.09
 Atom H32  HCA2A      0.09
Group
 Atom C4   CC32A     -0.18
 Atom H41  HCA2A      0.09
 Atom H42  HCA2A      0.09
Group
 Atom C5   CC33A     -0.27
 Atom H51  HCA3A      0.09
 Atom H52  HCA3A      0.09
 Atom H53  HCA3A      0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5
Bond  C1   H11    C1   H12    C1   H13    C2   H21    C2   H22
Bond  C3   H31    C3   H32    C4   H41    C4   H42    C5   H51
Bond  C5   H52    C5   H53
! IC for PENT tt conformer MP2/6-31G* optimized
IC   C1    C2   C3    C4    1.5264  112.83  180.00  113.35   1.5266
IC   C2    C3   C4    C5    1.5266  113.35  180.00  112.83   1.5264
IC   C3    C4   C5    H51   1.5266  112.83  180.00  111.50   1.0940
IC   H11   C1   C2    C3    1.0940  111.50  180.00  112.83   1.5266
IC   H11   C2   *C1   H12   1.0940  111.50  120.20  110.82   1.0945
IC   H11   C2   *C1   H13   1.0940  111.50 -120.20  110.82   1.0945
IC   C1    C3   *C2   H21   1.5264  112.83  122.12  109.12   1.0973
IC   C1    C3   *C2   H22   1.5264  112.83 -122.12  109.12   1.0973
IC   C2    C4   *C3   H31   1.5266  113.35  122.09  109.25   1.0986
IC   C2    C4   *C3   H32   1.5266  113.35 -122.09  109.25   1.0986
IC   C3    C5   *C4   H41   1.5266  112.83  121.83  109.63   1.0973
IC   C3    C5   *C4   H42   1.5266  112.83 -121.83  109.63   1.0973
IC   C4    H51  *C5   H52   1.5264  111.50  121.91  107.89   1.0945
IC   C4    H51  *C5   H53   1.5264  111.50 -121.91  107.89   1.0945
patc firs none last none

Resi HEXA             0.00 ! hexane, adm jr.
Group                
 Atom C1   CC33A     -0.27 !  H11   H21 H31 H41 H51    H61
 Atom H11  HCA3A      0.09 !    \    |   |   |   |    /
 Atom H12  HCA3A      0.09 ! H12-C1--C2--C3--C4--C5--C6-H62
 Atom H13  HCA3A      0.09 !    /    |   |   |   |    \
Group                      !  H13   H22 H33 H42 H52    H63
 Atom C2   CC32A     -0.18
 Atom H21  HCA2A      0.09
 Atom H22  HCA2A      0.09
Group                
 Atom C3   CC32A     -0.18
 Atom H31  HCA2A      0.09
 Atom H32  HCA2A      0.09
Group
 Atom C4   CC32A     -0.18
 Atom H41  HCA2A      0.09
 Atom H42  HCA2A      0.09
Group
 Atom C5   CC32A     -0.18
 Atom H51  HCA2A      0.09
 Atom H52  HCA2A      0.09
Group
 Atom C6   CC33A     -0.27
 Atom H61  HCA3A      0.09
 Atom H62  HCA3A      0.09
 Atom H63  HCA3A      0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5     C5   C6
Bond  C1   H11    C1   H12    C1   H13    C2   H21    C2   H22
Bond  C3   H31    C3   H32    C4   H41    C4   H42    C5   H51
Bond  C5   H52    C6   H61    C6   H62    C6   H63    
! IC for HEXA ttt conformer MP2/6-31G* optimized
IC   C1    C2   C3    C4    1.5263  112.85  180.00  113.27   1.5274
IC   C2    C3   C4    C5    1.5267  113.27  180.00  113.27   1.5267
IC   C3    C4   C5    C6    1.5274  113.27  180.00  112.85   1.5263
IC   C4    C5   C6    H61   1.5267  112.85  180.00  111.48   1.0941
IC   H11   C1   C2    C3    1.0941  111.48  180.00  112.85   1.5267
IC   H11   C2   *C1   H12   1.0941  111.48  120.20  110.84   1.0945
IC   H11   C2   *C1   H13   1.0941  111.48 -120.20  110.84   1.0945
IC   C3    C1   *C2   H21   1.5267  112.85  121.86  109.61   1.0973
IC   C3    C1   *C2   H22   1.5267  112.85 -121.86  109.61   1.0973
IC   C4    C2   *C3   H31   1.5274  113.27  122.07  109.25   1.0985
IC   C4    C2   *C3   H32   1.5274  113.27 -122.07  109.25   1.0985
IC   C5    C3   *C4   H41   1.5267  113.27 -122.06  109.28   1.0985
IC   C5    C3   *C4   H42   1.5267  113.27  122.06  109.28   1.0985
IC   C6    C4   *C5   H51   1.5263  112.85  122.12  109.14   1.0973
IC   C6    C4   *C5   H52   1.5263  112.85 -122.12  109.14   1.0973
IC   H61   C5   *C6   H62   1.0941  111.48  120.20  110.84   1.0945
IC   H61   C5   *C6   H63   1.0941  111.48 -120.20  110.84   1.0945
patc firs none last none

Resi HEPT             0.00 ! heptane, adm jr.
Group                
 Atom C1   CC33A     -0.27 !  H11   H21 H31 H41    H51
 Atom H11  HCA3A      0.09 !    \    |   |   |     /
 Atom H12  HCA3A      0.09 ! H12-C1--C2--C3--C4--C5-H52
 Atom H13  HCA3A      0.09 !    /    |   |   |     \
Group                      !  H13   H22 H33 H42    H53
 Atom C2   CC32A     -0.18
 Atom H21  HCA2A      0.09
 Atom H22  HCA2A      0.09
Group                
 Atom C3   CC32A     -0.18
 Atom H31  HCA2A      0.09
 Atom H32  HCA2A      0.09
Group
 Atom C4   CC32A     -0.18
 Atom H41  HCA2A      0.09
 Atom H42  HCA2A      0.09
Group
 Atom C5   CC32A     -0.18
 Atom H51  HCA2A      0.09
 Atom H52  HCA2A      0.09
Group
 Atom C6   CC32A     -0.18
 Atom H61  HCA2A      0.09
 Atom H62  HCA2A      0.09
Group
 Atom C7   CC33A     -0.27
 Atom H71  HCA3A      0.09
 Atom H72  HCA3A      0.09
 Atom H73  HCA3A      0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5     C5   C6
Bond  C6   C7
Bond  C1   H11    C1   H12    C1   H13    C2   H21    C2   H22
Bond  C3   H31    C3   H32    C4   H41    C4   H42    C5   H51
Bond  C5   H52    C6   H61    C6   H62    C7   H71    C7   H72
Bond  C7   H73    
! IC for HEPT tttt conformer MP2/6-31G* optimized
IC   C1    C2   C3    C4    1.5265  112.82  180.00  113.31   1.5271
IC   C2    C3   C4    C5    1.5270  113.31  180.00  113.24   1.5271
IC   C3    C4   C5    C6    1.5271  113.24  180.00  113.32   1.5270
IC   C4    C5   C6    C7    1.5271  113.32  180.00  112.81   1.5264
IC   C5    C6   C7    H71   1.5270  112.81   59.80  110.84   1.0945
IC   H11   C1   C2    C3    1.0940  111.50  180.00  112.82   1.5270
IC   H11   C2   *C1   H12   1.0940  111.50  120.20  110.84   1.0945
IC   H11   C2   *C1   H13   1.0940  111.50 -120.20  110.84   1.0945
IC   C3    C1   *C2   H21   1.5270  112.82  121.84  109.62   1.0973
IC   C3    C1   *C2   H22   1.5270  112.82 -121.84  109.62   1.0973
IC   C4    C2   *C3   H31   1.5271  113.31  122.09  109.23   1.0986
IC   C4    C2   *C3   H32   1.5271  113.31 -122.09  109.23   1.0986
IC   C5    C3   *C4   H41   1.5271  113.24 -122.06  109.27   1.0985
IC   C5    C3   *C4   H42   1.5271  113.24  122.06  109.27   1.0985
IC   C6    C4   *C5   H51   1.5270  113.32  122.06  109.29   1.0986
IC   C6    C4   *C5   H52   1.5270  113.32 -122.06  109.29   1.0986
IC   C7    C5   *C6   H61   1.5264  112.81  122.11  109.13   1.0973
IC   C7    C5   *C6   H62   1.5264  112.81 -122.11  109.13   1.0973
IC   H71   C6   *C7   H72   1.0945  110.84  120.20  111.51   1.0940
IC   H71   C6   *C7   H73   1.0945  110.84 -119.60  110.84   1.0945
patc firs none last none

Resi OCT           0.00 ! octane, adm jr.
GROUP                
 Atom C1   CC33A  -0.27 !  H11   H21 H31 H41     H81
 Atom H11  HCA3A   0.09 !    \    |   |   |      /
 Atom H12  HCA3A   0.09 ! H12-C1--C2--C3--C4....C8-H82
 Atom H13  HCA3A   0.09 !    /    |   |   |      \
GROUP                   !  H13   H22 H33 H42     H83
 Atom C2   CC32A  -0.18
 Atom H21  HCA2A   0.09
 Atom H22  HCA2A   0.09
GROUP                
 Atom C3   CC32A  -0.18
 Atom H31  HCA2A   0.09
 Atom H32  HCA2A   0.09
GROUP
 Atom C4   CC32A  -0.18
 Atom H41  HCA2A   0.09
 Atom H42  HCA2A   0.09
GROUP
 Atom C5   CC32A  -0.18
 Atom H51  HCA2A   0.09
 Atom H52  HCA2A   0.09
GROUP
 Atom C6   CC32A  -0.18
 Atom H61  HCA2A   0.09
 Atom H62  HCA2A   0.09
GROUP
 Atom C7   CC32A  -0.18
 Atom H71  HCA2A   0.09
 Atom H72  HCA2A   0.09
GROUP
 Atom C8   CC33A  -0.27
 Atom H81  HCA3A   0.09
 Atom H82  HCA3A   0.09
 Atom H83  HCA3A   0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5     C5   C6
Bond  C6   C7     C7   C8
Bond  C1   H11    C1   H12    C1   H13    C2   H21    C2   H22
Bond  C3   H31    C3   H32    C4   H41    C4   H42    C5   H51
Bond  C5   H52    C6   H61    C6   H62    C7   H71    C7   H72
Bond  C8   H81    C8   H82    C8   H83    
patc firs none last none

Resi OCT2          0.00 ! octane, adm jr.
! half-octane for crystal calculations (see xtloct1.inp)
GROUP                
 Atom C1   CC33A  -0.27 !  H11   H21 H31 H41     H81
 Atom H11  HCA3A   0.09 !    \    |   |   |      /
 Atom H12  HCA3A   0.09 ! H12-C1--C2--C3--C4....C8-H82
 Atom H13  HCA3A   0.09 !    /    |   |   |      \
GROUP                   !  H13   H22 H33 H42     H83
 Atom C2   CC32A  -0.18
 Atom H21  HCA2A   0.09
 Atom H22  HCA2A   0.09
GROUP                
 Atom C3   CC32A  -0.18
 Atom H31  HCA2A   0.09
 Atom H32  HCA2A   0.09
GROUP
 Atom C4   CC32A  -0.18
 Atom H41  HCA2A   0.09
 Atom H42  HCA2A   0.09

Bond  C1   C2     C2   C3     C3   C4
Bond  C1   H11    C1   H12    C1   H13    C2   H21    C2   H22
Bond  C3   H31    C3   H32    C4   H41    C4   H42    

IC   C1   C2   C3   C4   0.0000    0.00  180.00    0.00   0.0000
IC   C2   C3   C4   H41  0.0000    0.00   60.00    0.00   0.0000
IC   C2   C3   C4   H42  0.0000    0.00  -60.00    0.00   0.0000
IC   H11  C1   C2   C3   0.0000    0.00  180.00    0.00   0.0000
IC   H11  C2  *C1   H12  0.0000    0.00  120.00    0.00   0.0000
IC   H11  C2  *C1   H13  0.0000    0.00 -120.00    0.00   0.0000
IC   C1   C3  *C2   H21  0.0000    0.00  120.00    0.00   0.0000
IC   C1   C3  *C2   H22  0.0000    0.00 -120.00    0.00   0.0000
IC   C2   C4  *C3   H31  0.0000    0.00  120.00    0.00   0.0000
IC   C2   C4  *C3   H32  0.0000    0.00 -120.00    0.00   0.0000
patc firs none last none

Resi deca          0.00 ! decane, Igor Vorobyov
GROUP                
 Atom C1   CC33A  -0.27 !  H1A   H2A H3A H4A     H10A
 Atom H1A  HCA3A   0.09 !    \    |   |   |      /
 Atom H1B  HCA3A   0.09 ! H1B-C1--C2--C3--C4...--C10-H10B
 Atom H1C  HCA3A   0.09 !    /    |   |   |      \
GROUP                   !  H1C   H2B H3B H4B     H10C
 Atom C2   CC32A  -0.18
 Atom H2A  HCA2A   0.09
 Atom H2B  HCA2A   0.09
GROUP                
 Atom C3   CC32A  -0.18
 Atom H3A  HCA2A   0.09
 Atom H3B  HCA2A   0.09
GROUP
 Atom C4   CC32A  -0.18
 Atom H4A  HCA2A   0.09
 Atom H4B  HCA2A   0.09
GROUP
 Atom C5   CC32A  -0.18
 Atom H5A  HCA2A   0.09
 Atom H5B  HCA2A   0.09
GROUP
 Atom C6   CC32A  -0.18
 Atom H6A  HCA2A   0.09
 Atom H6B  HCA2A   0.09
GROUP
 Atom C7   CC32A  -0.18
 Atom H7A  HCA2A   0.09
 Atom H7B  HCA2A   0.09
GROUP
 Atom C8   CC32A  -0.18
 Atom H8A  HCA2A   0.09
 Atom H8B  HCA2A   0.09
GROUP
 Atom C9   CC32A  -0.18
 Atom H9A  HCA2A   0.09
 Atom H9B  HCA2A   0.09
GROUP
 Atom C10  CC33A  -0.27
 Atom H10A HCA3A   0.09
 Atom H10B HCA3A   0.09
 Atom H10C HCA3A   0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5
Bond  C5   C6     C6   C7     C7   C8     C8   C9     C9   C10
Bond  C1   H1A    C1   H1B    C1   H1C    C2   H2A    C2   H2B
Bond  C3   H3A    C3   H3B    C4   H4A    C4   H4B    
Bond  C5   H5A    C5   H5B    C6   H6A    C6   H6B    
Bond  C7   H7A    C7   H7B    C8   H8A    C8   H8B    
Bond  C9   H9A    C9   H9B    C10  H10A   C10  H10B  C10  H10C 
patc firs none last none

RESI PEND          0.00 ! pentadecane, Igor Vorobyov
GROUP                
 Atom C1   CC33A  -0.27 !  H1A   H2A H3A H4A      H15A  
 Atom H1A  HCA3A   0.09 !    \    |   |   |      /    
 Atom H1B  HCA3A   0.09 ! H1B-C1--C2--C3--C4..--C15-H15B  
 Atom H1C  HCA3A   0.09 !    /    |   |   |      \    
GROUP                   !  H1C   H2B H3B H4B      H15C  
 Atom C2   CC32A  -0.18
 Atom H2A  HCA2A   0.09
 Atom H2B  HCA2A   0.09
GROUP                
 Atom C3   CC32A  -0.18
 Atom H3A  HCA2A   0.09
 Atom H3B  HCA2A   0.09
GROUP
 Atom C4   CC32A  -0.18
 Atom H4A  HCA2A   0.09
 Atom H4B  HCA2A   0.09
GROUP
 Atom C5   CC32A  -0.18
 Atom H5A  HCA2A   0.09
 Atom H5B  HCA2A   0.09
GROUP
 Atom C6   CC32A  -0.18
 Atom H6A  HCA2A   0.09
 Atom H6B  HCA2A   0.09
GROUP
 Atom C7   CC32A  -0.18
 Atom H7A  HCA2A   0.09
 Atom H7B  HCA2A   0.09
GROUP
 Atom C8   CC32A  -0.18
 Atom H8A  HCA2A   0.09
 Atom H8B  HCA2A   0.09
GROUP
 Atom C9   CC32A  -0.18
 Atom H9A  HCA2A   0.09
 Atom H9B  HCA2A   0.09
GROUP
 Atom C10   CC32A  -0.18
 Atom H10A  HCA2A   0.09
 Atom H10B  HCA2A   0.09
GROUP
 Atom C11   CC32A  -0.18
 Atom H11A  HCA2A   0.09
 Atom H11B  HCA2A   0.09
GROUP
 Atom C12   CC32A  -0.18
 Atom H12A  HCA2A   0.09
 Atom H12B  HCA2A   0.09
GROUP
 Atom C13   CC32A  -0.18
 Atom H13A  HCA2A   0.09
 Atom H13B  HCA2A   0.09
GROUP
 Atom C14   CC32A  -0.18
 Atom H14A  HCA2A   0.09
 Atom H14B  HCA2A   0.09
GROUP
 Atom C15   CC33A  -0.27
 Atom H15A  HCA3A   0.09
 Atom H15B  HCA3A   0.09
 Atom H15C  HCA3A   0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5
Bond  C5   C6     C6   C7     C7   C8     C8   C9     C9   C10
Bond  C10  C11    C11  C12    C12  C13    C13  C14    C14  C15
Bond  C1   H1A    C1   H1B    C1   H1C    C2   H2A    C2   H2B
Bond  C3   H3A    C3   H3B    C4   H4A    C4   H4B    
Bond  C5   H5A    C5   H5B    C6   H6A    C6   H6B    
Bond  C7   H7A    C7   H7B    C8   H8A    C8   H8B    
Bond  C9   H9A    C9   H9B    C10  H10A   C10  H10B  
Bond  C11  H11A   C11  H11B   C12  H12A   C12  H12B  
Bond  C13  H13A   C13  H13B      
Bond  C14  H14A   C14  H14B   C15  H15A   C15  H15B  C15  H15C 
patc firs none last none

RESI OCTD          0.00 ! octadecane, Igor Vorobyov
GROUP                
 Atom C1   CC33A  -0.27 !  H1A   H2A H3A H4A      H18A  
 Atom H1A  HCA3A   0.09 !    \    |   |   |      /    	
 Atom H1B  HCA3A   0.09 ! H1B-C1--C2--C3--C4..--C18-H18B
 Atom H1C  HCA3A   0.09 !    /    |   |   |      \    	
GROUP                   !  H1C   H2C H3B H4B      H18C  
 Atom C2   CC32A  -0.18
 Atom H2A  HCA2A   0.09
 Atom H2B  HCA2A   0.09
GROUP                
 Atom C3   CC32A  -0.18
 Atom H3A  HCA2A   0.09
 Atom H3B  HCA2A   0.09
GROUP
 Atom C4   CC32A  -0.18
 Atom H4A  HCA2A   0.09
 Atom H4B  HCA2A   0.09
GROUP
 Atom C5   CC32A  -0.18
 Atom H5A  HCA2A   0.09
 Atom H5B  HCA2A   0.09
GROUP
 Atom C6   CC32A  -0.18
 Atom H6A  HCA2A   0.09
 Atom H6B  HCA2A   0.09
GROUP
 Atom C7   CC32A  -0.18
 Atom H7A  HCA2A   0.09
 Atom H7B  HCA2A   0.09
GROUP
 Atom C8   CC32A  -0.18
 Atom H8A  HCA2A   0.09
 Atom H8B  HCA2A   0.09
GROUP
 Atom C9   CC32A  -0.18
 Atom H9A  HCA2A   0.09
 Atom H9B  HCA2A   0.09
GROUP
 Atom C10   CC32A  -0.18
 Atom H10A  HCA2A   0.09
 Atom H10B  HCA2A   0.09
GROUP
 Atom C11   CC32A  -0.18
 Atom H11A  HCA2A   0.09
 Atom H11B  HCA2A   0.09
GROUP
 Atom C12   CC32A  -0.18
 Atom H12A  HCA2A   0.09
 Atom H12B  HCA2A   0.09
GROUP
 Atom C13   CC32A  -0.18
 Atom H13A  HCA2A   0.09
 Atom H13B  HCA2A   0.09
GROUP
 Atom C14   CC32A  -0.18
 Atom H14A  HCA2A   0.09
 Atom H14B  HCA2A   0.09
GROUP
 Atom C15   CC32A  -0.18
 Atom H15A  HCA2A   0.09
 Atom H15B  HCA2A   0.09
GROUP
 Atom C16   CC32A  -0.18
 Atom H16A  HCA2A   0.09
 Atom H16B  HCA2A   0.09
GROUP
 Atom C17   CC32A  -0.18
 Atom H17A  HCA2A   0.09
 Atom H17B  HCA2A   0.09
GROUP
 Atom C18  CC33A  -0.27
 Atom H18A HCA3A   0.09
 Atom H18B HCA3A   0.09
 Atom H18C HCA3A   0.09

Bond  C1   C2     C2   C3     C3   C4     C4   C5
Bond  C5   C6     C6   C7     C7   C8     C8   C9     C9   C10
Bond  C10  C11    C11  C12    C12  C13    C13  C14    C14  C15
Bond  C15  C16    C16  C17    C17  C18   
Bond  C1   H1A    C1   H1B    C1   H1C    C2   H2A    C2   H2B
Bond  C3   H3A    C3   H3B    C4   H4A    C4   H4B    
Bond  C5   H5A    C5   H5B    C6   H6A    C6   H6B    
Bond  C7   H7A    C7   H7B    C8   H8A    C8   H8B    
Bond  C9   H9A    C9   H9B    C10  H10A   C10  H10B  
Bond  C11  H11A   C11  H11B   C12  H12A   C12  H12B  
Bond  C13  H13A   C13  H13B   C14  H14A   C14  H14B      
Bond  C15  H15A   C15  H15B   C16  H16A   C16  H16B         
Bond  C17  H17A   C17  H17B   C18  H18A   C18  H18B  C18  H18C  
patc firs none last none

!!!!!!!!!!!!!!!!!!!!
!! Branched alkanes
!!!!!!!!!!!!!!!!!!!!

Resi IBUT             0.00 ! Iso-butane
Group
atom  CT  CC31A      -0.09 !          H12
atom  HT  HCA1A       0.09 !           | 
Group                      !       H11-C1-H13
Atom  C1  CC33A      -0.27 !           |
Atom  H11 HCA3A       0.09 !           CT-HT
Atom  H12 HCA3A       0.09 !          / \
Atom  H13 HCA3A       0.09 !         /   \
Group                      !   H21-C2     C3-H31
Atom  C2  CC33A      -0.27 !      / |     | \
Atom  H21 HCA3A       0.09 !   H22 H23   H33 H32
Atom  H22 HCA3A       0.09 !
Atom  H23 HCA3A       0.09 !
Group
atom  C3  CC33A      -0.27
Atom  H31 HCA3A       0.09
atom  H32 HCA3A       0.09
atom  H33 HCA3A       0.09

Bond ct  c1  ct  c2  ct c3 ct  ht
Bond c1 h11 c1 h12 c1 h13
Bond c2 h21 c2 h22 c2 h23
Bond c3 h31 c3 h32 c3 h33
!! IC for IBUT staggered conformer MP2/6-31G* optimized
IC   C1    CT   C2    H21   1.5272  110.84  178.49  111.23   1.0946
IC   C2    CT   C1    H11   1.5272  110.84  -57.98  111.23   1.0946
IC   C1    CT   C3    H31   1.5272  110.84  -57.98  111.23   1.0946
IC   C2    C1   *CT   C3    1.5272  110.84 -123.53  110.84   1.5272
IC   C2    C1   *CT   HT    1.5272  110.84  118.24  108.06   1.0986
IC   H11   CT   *C1   H12   1.0946  111.23  119.74  110.37   1.0958
IC   H11   CT   *C1   H13   1.0946  111.23 -120.51  111.23   1.0946
IC   H21   CT   *C2   H22   1.0946  111.23  119.74  110.37   1.0958
IC   H21   CT   *C2   H23   1.0946  111.23 -120.51  111.23   1.0946
IC   H31   CT   *C3   H32   1.0946  111.23  119.74  110.37   1.0958
IC   H31   CT   *C3   H33   1.0946  111.23 -120.51  111.23   1.0946
patc firs none last none

Resi NEOP             0.00 ! Neo-pentane, I. Vorobyov
Group                      !
atom  CT  CC30A       0.00 !      H11 H12 H13
Group                      !         \ | /
Atom  c1  CC33A      -0.27 !           C1    
Atom  h11 HCA3A       0.09 !   H43     |    H21
Atom  h12 HCA3A       0.09 !      \    |   /
Atom  h13 HCA3A       0.09 !   H42-C4--CT--C2-H22
Group                      !      /    |   \
Atom  c2  CC33A      -0.27 !   H41     |    H23
Atom  h21 HCA3A       0.09 !           C3       
Atom  h22 HCA3A       0.09 !         / | \    
Atom  h23 HCA3A       0.09 !      H31 H32 H33  
Group		          
atom  c3  CC33A      -0.27
Atom  h31 HCA3A       0.09
atom  h32 HCA3A       0.09
atom  h33 HCA3A       0.09
Group		      
atom  c4  CC33A      -0.27
Atom  h41 HCA3A       0.09
atom  h42 HCA3A       0.09
atom  h43 HCA3A       0.09

Bond ct  c1  ct  c2  ct c3 ct  c4
Bond c1 h11 c1 h12 c1 h13
Bond c2 h21 c2 h22 c2 h23
Bond c3 h31 c3 h32 c3 h33
Bond c4 h41 c4 h42 c4 h43
patc firs none last none

!!!!!!!!!!!!!!!!
!! Cycloalkanes 
!!!!!!!!!!!!!!!!

RESI CPEN         0.00   ! cyclopentane, viv
GROUP
ATOM C1   CC325A    -0.18
ATOM H1A  HCA25A     0.09
ATOM H1B  HCA25A     0.09
GROUP
ATOM C2   CC325A    -0.18
ATOM H2A  HCA25A     0.09
ATOM H2B  HCA25A     0.09
GROUP
ATOM C3   CC325A    -0.18
ATOM H3A  HCA25A     0.09
ATOM H3B  HCA25A     0.09
GROUP
ATOM C4   CC325A    -0.18
ATOM H4A  HCA25A     0.09
ATOM H4B  HCA25A     0.09
GROUP
ATOM C5   CC325A    -0.18
ATOM H5A  HCA25A     0.09
ATOM H5B  HCA25A     0.09

BOND C1 H1A  C1 H1B  C1 C2
BOND C2 H2A  C2 H2B  C2 C3
BOND C3 H3A  C3 H3B  C3 C4
BOND C4 H4A  C4 H4B  C4 C5
BOND C5 H5A  C5 H5B  C5 C1
!! IC for CPEN C2 conformer MP2/6-31G* optimized
IC   C1    C2   C3    C4    1.5485  105.88  -13.32  105.00   1.5334
IC   H1A   C1   C2    C3    1.0958  110.05  104.06  105.88   1.5485
IC   C5    C2   *C1   H1A   1.5334  105.00  117.38  110.05   1.0958
IC   H1A   C2   *C1   H1B   1.0958  110.05  119.30  112.68   1.0944
IC   C3    C1   *C2   H2A   1.5485  105.88 -120.88  110.89   1.0943
IC   H2A   C1   *C2   H2B   1.0943  110.89 -118.52  111.32   1.0943
IC   C4    C2   *C3   H3A   1.5334  105.00 -123.32  112.68   1.0944
IC   H3A   C2   *C3   H3B   1.0944  112.68 -119.30  110.05   1.0958
IC   C5    C3   *C4   H4A   1.5288  102.87 -116.68  110.22   1.0972
IC   H4A   C3   *C4   H4B   1.0972  110.22 -120.38  113.00   1.0949
IC   C4    C1   *C5   H5A   1.5288  102.87  122.95  113.00   1.0949
IC   C4    C1   *C5   H5B   1.5288  102.87 -116.68  110.22   1.0972
patc firs none last none

RESI CHEX            0.00 ! cyclohexane, viv
GROUP
ATOM C1   CC32A     -0.18
ATOM H1A  HCA2A      0.09
ATOM H1B  HCA2A      0.09
GROUP
ATOM C2   CC32A     -0.18
ATOM H2A  HCA2A      0.09
ATOM H2B  HCA2A      0.09
GROUP
ATOM C3   CC32A     -0.18
ATOM H3A  HCA2A      0.09
ATOM H3B  HCA2A      0.09
GROUP
ATOM C4   CC32A     -0.18
ATOM H4A  HCA2A      0.09
ATOM H4B  HCA2A      0.09
GROUP
ATOM C5   CC32A     -0.18
ATOM H5A  HCA2A      0.09
ATOM H5B  HCA2A      0.09
GROUP
ATOM C6   CC32A     -0.18
ATOM H6A  HCA2A      0.09
ATOM H6B  HCA2A      0.09

BOND C1 H1A  C1 H1B  C1 C2
BOND C2 H2A  C2 H2B  C2 C3
BOND C3 H3A  C3 H3B  C3 C4
BOND C4 H4A  C4 H4B  C4 C5
BOND C5 H5A  C5 H5B  C5 C6
BOND C6 H6A  C6 H6B  C6 C1
!! IC for CHEX chair conformer MP2/6-31G* optimized
IC   C1  C2 C3  C4      1.5294  111.17  -55.59  111.17   1.5294
IC   C2  C3 C4  C5      1.5294  111.17   55.59  111.17   1.5294
IC   C6  C1 C2  C3      1.5294  111.17   55.59  111.17   1.5294
IC   C2  C6 *C1 H1A     1.5294  111.17 -122.75  110.33   1.0967
IC   H1A C6 *C1 H1B     1.0967  110.33 -116.87  109.11   1.0988
IC   C3  C1 *C2 H2A     1.5294  111.17 -120.39  109.11   1.0988
IC   H2A C1 *C2 H2B     1.0988  109.11 -116.87  110.33   1.0967
IC   C4  C2 *C3 H3A     1.5294  111.17 -122.75  110.34   1.0967
IC   H3A C2 *C3 H3B     1.0967  110.34 -116.87  109.11   1.0988
IC   C5  C3 *C4 H4A     1.5294  111.17 -120.39  109.11   1.0988
IC   H4A C3 *C4 H4B     1.0988  109.11 -116.87  110.33   1.0967
IC   C6  C4 *C5 H5A     1.5294  111.17 -122.75  110.33   1.0967
IC   H5A C4 *C5 H5B     1.0967  110.33 -116.87  109.11   1.0988
IC   C5  C1 *C6 H6A     1.5294  111.17  120.39  109.11   1.0988
IC   C5  C1 *C6 H6B     1.5294  111.17 -122.75  110.33   1.0967
patc firs none last none

!!!!!!!!!!!!!!!!!
!! Cyclic ethers
!!!!!!!!!!!!!!!!!

RESI THF             0.00 ! Tetrahydrofuran, viv
GROUP
ATOM O1   OC305A    -0.40
ATOM C1   CC325B     0.02
ATOM H1A  HCA25A     0.09
ATOM H1B  HCA25A     0.09
ATOM C2   CC325B    -0.18
ATOM H2A  HCA25A     0.09
ATOM H2B  HCA25A     0.09
ATOM C3   CC325B    -0.18
ATOM H3A  HCA25A     0.09
ATOM H3B  HCA25A     0.09
ATOM C4   CC325B     0.02
ATOM H4A  HCA25A     0.09
ATOM H4B  HCA25A     0.09
BOND O1 C1  C1 H1A  C1 H1B  C1 C2
BOND C2 H2A  C2 H2B  C2 C3
BOND C3 H3A  C3 H3B  C3 C4
BOND C4 H4A  C4 H4B  C4 O1
!! IC for THF C2 conformer MP2/6-31G* optimized
IC   O1    C1   C2    C3    1.4368  106.09   32.94  101.18   1.5273
IC   C1    C2   C3    C4    1.5252  101.18  -39.14  101.18   1.5252
IC   C2    C3   C4    O1    1.5273  101.18   32.94  106.09   1.4368
IC   C3    C4   O1    C1    1.5252  106.09  -12.88  109.31   1.4368
IC   C4    O1   C1    C2    1.4368  109.31  -12.88  106.09   1.5252
IC   O1    C2   *C1   H1A   1.4368  106.09  118.91  113.61   1.0945
IC   O1    C2   *C1   H1B   1.4368  106.09 -118.66  111.00   1.0989
IC   C1    C3   *C2   H2A   1.5252  101.18  116.76  110.18   1.0949
IC   C1    C3   *C2   H2B   1.5252  101.18 -121.33  113.76   1.0935
IC   C2    C4   *C3   H3A   1.5273  101.18  121.95  112.88   1.0935
IC   C2    C4   *C3   H3B   1.5273  101.18 -116.64  110.35   1.0949
IC   C3    O1   *C4   H4A   1.5252  106.09  119.76  109.32   1.0989
IC   C3    O1   *C4   H4B   1.5252  106.09 -122.32  108.34   1.0945
patc firs none last none

RESI TF2M            0.00 ! 2-methyl-THF, viv
GROUP
ATOM O1   OC305A    -0.40
ATOM C1   CC325B     0.11
ATOM H1A  HCA25A     0.09
ATOM C2   CC325B    -0.18
ATOM H2A  HCA25A     0.09
ATOM H2B  HCA25A     0.09
ATOM C3   CC325B    -0.18
ATOM H3A  HCA25A     0.09
ATOM H3B  HCA25A     0.09
ATOM C4   CC325B     0.02
ATOM H4A  HCA25A     0.09
ATOM H4B  HCA25A     0.09
ATOM C5   CC33A     -0.27
ATOM H5A  HCA3A      0.09
ATOM H5B  HCA3A      0.09
ATOM H5C  HCA3A      0.09

BOND O1 C1   C1 H1A  C1 C2
BOND C2 H2A  C2 H2B  C2 C3
BOND C3 H3A  C3 H3B  C3 C4
BOND C4 H4A  C4 H4B  C4 O1
BOND C1 C5   C5 H5A  C5 H5B C5 H5C
!! IC for TF2M C2 conformer MP2/6-31G* optimized
IC   O1    C1   C2    C3    1.4443  106.24   14.28  103.29   1.5304
IC   C4    O1   C1    C2    1.4284  108.41   12.12  106.24   1.5435
IC   O1    C1   C5    H5A   1.4443  107.53   53.68  110.10   1.0928
IC   C2    O1   *C1   C5    1.5435  106.24  122.57  107.53   1.5167
IC   C2    O1   *C1   H1A   1.5435  106.24 -118.83  108.34   1.0993
IC   C3    C1   *C2   H2A   1.5304  103.29  122.32  112.09   1.0941
IC   H2A   C1   *C2   H2B   1.0941  112.09  120.11  110.49   1.0949
IC   C4    C2   *C3   H3A   1.5208  100.72  115.91  110.89   1.0944
IC   H3A   C2   *C3   H3B   1.0944  110.89  122.35  113.36   1.0940
IC   C3    O1   *C4   H4A   1.5208  104.28 -122.07  107.42   1.0931
IC   C3    O1   *C4   H4B   1.5208  104.28  119.33  110.91   1.1016
IC   H5A   C1   *C5   H5B   1.0928  110.10  120.29  110.81   1.0947
IC   H5A   C1   *C5   H5C   1.0928  110.10 -119.30  109.89   1.0938
patc firs none last none

RESI THP             0.00 ! Tetrahydro-2H-pyran, viv
GROUP
ATOM O1   OC30A     -0.40
ATOM C1   CC326A     0.02
ATOM H1A  HCA2A      0.09
ATOM H1B  HCA2A      0.09
ATOM C2   CC326A    -0.18
ATOM H2A  HCA2A      0.09
ATOM H2B  HCA2A      0.09
ATOM C3   CC326A    -0.18
ATOM H3A  HCA2A      0.09
ATOM H3B  HCA2A      0.09
ATOM C4   CC326A    -0.18
ATOM H4A  HCA2A      0.09
ATOM H4B  HCA2A      0.09
ATOM C5   CC326A     0.02
ATOM H5A  HCA2A      0.09
ATOM H5B  HCA2A      0.09
BOND O1 C1  C1 H1A  C1 H1B  C1 C2
BOND C2 H2A  C2 H2B  C2 C3
BOND C3 H3A  C3 H3B  C3 C4
BOND C4 H4A  C4 H4B  C4 C5
BOND C5 H5A  C5 H5B  C5 O1
!! IC for THP chair conformer MP2/6-31G* optimized
IC O1   C1    C2    C3         1.4266  111.33   57.16  109.96   1.5293
IC C1   C2    C3    C4         1.5230  109.96  -52.34  109.87   1.5293
IC C5   O1    C1    C2         1.4266  110.87  -61.89  111.33   1.5230
IC C2   O1    *C1   H1A        1.5230  111.33 -121.53  105.76   1.0934
IC H1A  O1    *C1   H1B        1.0934  105.76 -116.45  109.72   1.1033
IC C3   C1    *C2   H2A        1.5293  109.96  122.65  109.93   1.0971
IC H2A  C1    *C2   H2B        1.0971  109.93  117.29  108.46   1.0963
IC C4   C2    *C3   H3A        1.5293  109.87 -122.83  110.84   1.0956
IC H3A  C2    *C3   H3B        1.0956  110.84 -117.43  109.20   1.0986
IC C5   C3    *C4   H4A        1.5230  109.96 -119.25  109.78   1.0963
IC H4A  C3    *C4   H4B        1.0963  109.78 -118.81  111.12   1.0971
IC C4   O1    *C5   H5A        1.5230  111.33  121.53  105.76   1.0934
IC C4   O1    *C5   H5B        1.5230  111.33 -122.02  109.72   1.1033
patc firs none last none

!!!!!!!!!!!!!!!!!!
!! Acyclic ethers 
!!!!!!!!!!!!!!!!!!

RESI DMET             0.00 ! Dimethylether, viv
GROUP
ATOM C1   CC33A      -0.10 !         H1A      H3A
ATOM H11  HCA3A       0.09 !         |         |
ATOM H12  HCA3A       0.09 !   H1C - C1 - O2 - C3 - H3C
ATOM H13  HCA3A       0.09 !         |         |
ATOM O2   OC30A      -0.34 !        H1B       H3B
ATOM C3   CC33A      -0.10
ATOM H31  HCA3A       0.09
ATOM H32  HCA3A       0.09
ATOM H33  HCA3A       0.09
BOND C1  O2  O2  C3  
BOND C1  H11 C1  H12 C1  H13
BOND C3  H31 C3  H32 C3  H33
!! IC for DMET staggered (C2v) conformer MP2/6-31G* optimized
IC C1    O2    C3   H31     1.4156  111.05  -60.70  111.47   1.0993
IC H11   C1    O2   C3      1.0993  111.47  -60.70  111.05   1.4156
IC H11   O2   *C1   H12     1.0993  111.47 -119.30  106.89   1.0906
IC H11   O2   *C1   H13     1.0993  111.47  121.39  111.47   1.0993
IC H31   O2   *C3   H32     1.0993  111.47 -119.30  106.89   1.0906
IC H31   O2   *C3   H33     1.0993  111.47  121.39  111.47   1.0993
patc firs none last none

RESI MEET             0.00 ! Methylethylether, viv
GROUP
ATOM C1   CC33A      -0.27 !         H1A  H2A      H4A
ATOM H11  HCA3A       0.09 !         |    |         |
ATOM H12  HCA3A       0.09 !   H1C - C1 - C2 - O3 - C4 - H4C
ATOM H13  HCA3A       0.09 !         |    |         |
GROUP                      !        H1B  H2B       H4B
ATOM C2   CC32A      -0.01 !
ATOM H21  HCA2A       0.09
ATOM H22  HCA2A       0.09
ATOM O3   OC30A      -0.34
ATOM C4   CC33A      -0.10
ATOM H41  HCA3A       0.09
ATOM H42  HCA3A       0.09
ATOM H43  HCA3A       0.09
BOND C1  C2  C2  O3  O3  C4
BOND C1  H11 C1  H12 C1  H13
BOND C2  H21 C2  H22
BOND C4  H41 C4  H42 C4  H43
!! IC for MEET trans (t) conformer MP2/6-31G* optimized
IC C1     C2    O3     C4         1.5296  110.11 -180.00  111.05   1.4190
IC C2     O3    C4     H41        1.4183  111.05   60.36  110.32   1.1113
IC H11    C1    C2     O3         1.1106  110.47  180.00  110.11   1.4183
IC H11    C2    *C1    H12        1.1106  110.47  120.09  110.34   1.1111
IC H11    C2    *C1    H13        1.1106  110.47 -120.09  110.34   1.1111
IC O3     C1    *C2    H21        1.4183  110.11 -120.56  109.50   1.1125
IC O3     C1    *C2    H22        1.4183  110.11  120.56  109.50   1.1125
IC H41    O3    *C4    H42        1.1113  110.32 -120.72  110.32   1.1113
IC H41    O3    *C4    H43        1.1113  110.32  119.64  109.66   1.1110
patc firs none last none

RESI DEET             0.00 ! Diethylether, adm jr.
GROUP
ATOM C1   CC33A      -0.27 !         H1A  H2A      H4A  H5A
ATOM H11  HCA3A       0.09 !         |    |         |    |
ATOM H12  HCA3A       0.09 !   H1C - C1 - C2 - O3 - C4 - C5 - H5C
ATOM H13  HCA3A       0.09 !         |    |         |    |
GROUP                      !        H1B  H2B       H4B  H5B
ATOM C2   CC32A      -0.01 !
ATOM H21  HCA2A       0.09
ATOM H22  HCA2A       0.09
ATOM O3   OC30A      -0.34
ATOM C4   CC32A      -0.01
ATOM H41  HCA2A       0.09
ATOM H42  HCA2A       0.09
GROUP
ATOM C5   CC33A      -0.27
ATOM H51  HCA3A       0.09
ATOM H52  HCA3A       0.09
ATOM H53  HCA3A       0.09
BOND C1  C2  C2  O3  O3  C4  C4  C5
BOND C1  H11 C1  H12 C1  H13
BOND C2  H21 C2  H22
BOND C4  H41 C4  H42
BOND C5  H51 C5  H52 C5  H53
!! IC for DEET tt conformer MP2/6-31G* optimized
IC  C1   C2   O3   C4         1.5296  110.07  180.00  111.30   1.4188
IC  C2   O3   C4   C5         1.4188  111.30  180.00  110.07   1.5296
IC  H11  C1   C2   O3         1.1107  110.48 -180.00  110.07   1.4188
IC  O3   C4   C5   H51        1.4188  110.07  180.00  110.48   1.1107
IC  H11  C2   *C1  H12        1.1107  110.48  120.09  110.35   1.1111
IC  H11  C2   *C1  H13        1.1107  110.48 -120.09  110.35   1.1111
IC  O3   C1   *C2  H21        1.4188  110.07  120.56  109.49   1.1125
IC  O3   C1   *C2  H22        1.4188  110.07 -120.56  109.49   1.1125
IC  C5   O3   *C4  H41        1.5296  110.07  120.48  109.62   1.1125
IC  C5   O3   *C4  H42        1.5296  110.07 -120.48  109.62   1.1125
IC  H51  C4   *C5  H52        1.1107  110.48  120.09  110.35   1.1111
IC  H51  C4   *C5  H53        1.1107  110.48 -120.09  110.35   1.1111
patc firs none last none

RESI DME              0.00 ! Dimethoxyethane, adm jr.
GROUP
ATOM C1   CC33A      -0.10 ! H12  H11
ATOM H11  HCA3A       0.09 !    \ /
ATOM H12  HCA3A       0.09 ! H13-C1  H31 H32  H61  H62
ATOM H13  HCA3A       0.09 !       \   \  /     \  /
ATOM O2   OC30A      -0.34 !        O2--C3       C6-H63
ATOM C3   CC32A      -0.01 !              \     /
ATOM H31  HCA2A       0.09 !           H41-C4-O5
ATOM H32  HCA2A       0.09 !               |
GROUP                      !              H42
ATOM C4   CC32A      -0.01 !
ATOM H41  HCA2A       0.09
ATOM H42  HCA2A       0.09
ATOM O5   OC30A      -0.34
ATOM C6   CC33A      -0.10
ATOM H61  HCA3A       0.09
ATOM H62  HCA3A       0.09
ATOM H63  HCA3A       0.09
BOND C1  H11 C1  H12 C1  H13 
BOND C1  O2  O2  C3
BOND C3  H31 C3  H32 C3  C4
BOND C4  H41 C4  H42 
BOND C4  O5  O5  C6
BOND C6  H61 C6  H62 C6  H63
!! IC for DME ttt conformer MP2/6-31G(d) opt.
IC  C1     O2    C3      C4         1.4177  111.45 -180.00  106.95   1.5133
IC  H11    C1    O2      C3         1.0906  106.80  180.00  111.45   1.4180
IC  O2     C3    C4      O5         1.4180  106.95  180.00  106.95   1.4180
IC  C3     C4    O5      C6         1.5133  106.95 -180.00  111.45   1.4177
IC  C4     O5    C6      H61        1.4180  111.45  180.00  106.80   1.0906
IC  H11    O2    *C1     H12        1.0906  106.80  119.29  111.35   1.0986
IC  H11    O2    *C1     H13        1.0906  106.80 -119.29  111.35   1.0986
IC  C4     O2    *C3     H31        1.5133  106.95 -119.86  111.19   1.1001
IC  H31    O2    *C3     H32        1.1001  111.19 -120.27  111.19   1.1001
IC  O5     C3    *C4     H41        1.4180  106.95 -120.75  109.80   1.1001
IC  H41    C3    *C4     H42        1.1001  109.80 -118.49  109.80   1.1001
IC  H61    O5    *C6     H62        1.0906  106.80  119.29  111.35   1.0986
IC  H61    O5    *C6     H63        1.0906  106.80 -119.29  111.35   1.0986
patc firs none last none

RESI MPET            0.00  ! Methyl Propyl Ether, viv
GROUP                      !   
ATOM C1  CC33A      -0.10  !        H11       H31  H41  H51
ATOM H11 HCA3A       0.09  !         |         |    |    |
ATOM H12 HCA3A       0.09  !  H11 - C1 - O2 - C3 - C4 - C5 - H53  
ATOM H13 HCA3A       0.09  !         |         |    |    |
ATOM O2  OC30A      -0.34  !        H12       H32  H42  H52
ATOM C3  CC32A      -0.01
ATOM H31 HCA2A       0.09
ATOM H32 HCA2A       0.09
GROUP                  
ATOM C4  CC32A      -0.18
ATOM H41 HCA2A       0.09
ATOM H42 HCA2A       0.09
GROUP
ATOM C5  CC33A      -0.27
ATOM H51 HCA3A       0.09
ATOM H52 HCA3A       0.09
ATOM H53 HCA3A       0.09
BOND C1 H11  C1 H12  C1 H13  C1 O2
BOND O2 C3   C3 H31  C3 H32  C3 C4
BOND C4 H41  C4 H42  C4 C5
BOND C5 H51  C5 H52  C5 H53
!! IC for MPET tt conformer MP2/6-31G(d) opt.
IC   C1    O2   C3    C4    1.4167  111.53  180.00  108.22   1.5159
IC   O2    C3   C4    C5    1.4196  108.22  180.00  112.12   1.5264
IC   H11   C1   O2    C3    1.0991  111.47  -60.71  111.53   1.4196
IC   C3    C4   C5    H51   1.5159  112.12   60.05  111.12   1.0944
IC   H11   O2   *C1   H12   1.0991  111.47 -119.29  106.86   1.0908
IC   H11   O2   *C1   H13   1.0991  111.47  121.42  111.47   1.0991
IC   C4    O2   *C3   H31   1.5159  108.22 -120.91  110.25   1.1031
IC   H31   O2   *C3   H32   1.1031  110.25 -118.17  110.25   1.1031
IC   C5    C3   *C4   H41   1.5264  112.12 -122.18  108.33   1.0947
IC   H41   C3   *C4   H42   1.0947  108.33 -115.64  108.33   1.0947
IC   H51   C4   *C5   H52   1.0944  111.12 -120.11  111.12   1.0944
IC   H51   C4   *C5   H53   1.0944  111.12  119.95  111.05   1.0931
patc firs none last none

RESI MBET           0.00   ! Methylbutylether, viv
GROUP                      !   
ATOM C1  CC33A      -0.10  !        H11       H31  H41  H51  H6A	  
ATOM H11 HCA3A       0.09  !         |         |    |    |    |	  
ATOM H12 HCA3A       0.09  !  H11 - C1 - O2 - C3 - C4 - C5 - C6 - H6C    
ATOM H13 HCA3A       0.09  !         |         |    |    |    |	  
ATOM O2  OC30A      -0.34  !        H12       H32  H42  H52  H6B     
ATOM C3  CC32A      -0.01
ATOM H31 HCA2A       0.09
ATOM H32 HCA2A       0.09
GROUP                  
ATOM C4  CC32A      -0.18
ATOM H41 HCA2A       0.09
ATOM H42 HCA2A       0.09
GROUP
ATOM C5  CC32A      -0.18
ATOM H51 HCA2A       0.09
ATOM H52 HCA2A       0.09
GROUP
ATOM C6  CC33A      -0.27
ATOM H61 HCA3A       0.09
ATOM H62 HCA3A       0.09
ATOM H63 HCA3A       0.09
BOND C1 H11  C1 H12  C1 H13  C1 O2
BOND O2 C3   C3 H31  C3 H32  C3 C4
BOND C4 H41  C4 H42  C4 C5
BOND C5 H51  C5 H52  C5 C6
BOND C6 H61  C6 H62  C6 H63
!! IC for MBET ttt conformer MP2/6-31G(d) opt.
IC   C1    O2   C3    C4    1.4167  111.49 -180.00  108.17   1.5161
IC   H11   C1   O2    C3    1.0908  106.86 -180.00  111.49   1.4201
IC   O2    C3   C4    C5    1.4201  108.17 -180.00  112.65   1.5270
IC   C3    C4   C5    C6    1.5161  112.65 -180.00  112.43   1.5265
IC   C4    C5   C6    H61   1.5270  112.43  -59.80  110.80   1.0942
IC   H11   O2   *C1   H12   1.0908  106.86 -119.29  111.47   1.0991
IC   H11   O2   *C1   H13   1.0908  106.86  119.29  111.47   1.0992
IC   C4    O2   *C3   H31   1.5161  108.17 -120.93  110.21   1.1030
IC   H31   O2   *C3   H32   1.1030  110.21 -118.13  110.21   1.1030
IC   C5    C3   *C4   H41   1.5270  112.65 -122.13  108.47   1.0960
IC   H41   C3   *C4   H42   1.0960  108.47 -115.75  108.47   1.0960
IC   C6    C4   *C5   H51   1.5265  112.43 -121.91  109.41   1.0972
IC   H51   C4   *C5   H52   1.0972  109.41 -116.18  109.41   1.0972
IC   H61   C5   *C6   H62   1.0942  110.80 -120.20  111.41   1.0938
IC   H61   C5   *C6   H63   1.0942  110.80  119.61  110.80   1.0942
patc firs none last none

RESI EPET             0.00 ! Ethylpropylether, viv 
GROUP
ATOM C1   CC33A      -0.27 !         H11  H21      H41  H51   H61
ATOM H11  HCA3A       0.09 !         |    |         |    |    |
ATOM H12  HCA3A       0.09 !   H13 - C1 - C2 - O3 - C4 - C5 - C6 - H63
ATOM H13  HCA3A       0.09 !         |    |         |    |    |
GROUP                      !        H12  H22       H42  H52   H62
ATOM C2   CC32A      -0.01 !
ATOM H21  HCA2A       0.09
ATOM H22  HCA2A       0.09
ATOM O3   OC30A      -0.34
ATOM C4   CC32A      -0.01
ATOM H41  HCA2A       0.09
ATOM H42  HCA2A       0.09
GROUP
ATOM C5   CC32A      -0.18
ATOM H51  HCA2A       0.09
ATOM H52  HCA2A       0.09
GROUP
ATOM C6   CC33A      -0.27
ATOM H61  HCA3A       0.09
ATOM H62  HCA3A       0.09
ATOM H63  HCA3A       0.09
BOND C1  C2  C2  O3  O3  C4  
BOND C4  C5  C5  C6
BOND C1  H11 C1  H12 C1  H13
BOND C2  H21 C2  H22
BOND C4  H41 C4  H42
BOND C5  H51 C5  H52 
BOND C6  H61 C6  H62 C6  H63
!! IC for EPET ttt conformer MP2/6-31G(d) opt.
IC   C1    C2   O3    C4    1.5140  107.70  180.00  112.04   1.4204
IC   H11   C1   C2    O3    1.0938  110.62  180.00  107.70   1.4216
IC   C2    O3   C4    C5    1.4216  112.04  180.00  108.18   1.5162
IC   O3    C4   C5    C6    1.4204  108.18  180.00  112.13   1.5264
IC   C4    C5   C6    H61   1.5162  112.13  -60.05  111.11   1.0944
IC   H11   C2   *C1   H12   1.0938  110.62 -120.23  110.08   1.0920
IC   H11   C2   *C1   H13   1.0938  110.62  120.23  110.08   1.0920
IC   O3    C1   *C2   H21   1.4216  107.70  120.47  110.86   1.1015
IC   O3    C1   *C2   H22   1.4216  107.70 -120.47  110.86   1.1015
IC   C5    O3   *C4   H41   1.5162  108.18 -120.89  110.26   1.1029
IC   C5    O3   *C4   H42   1.5162  108.18  120.89  110.26   1.1029
IC   C6    C4   *C5   H51   1.5264  112.13 -122.18  108.33   1.0948
IC   C6    C4   *C5   H52   1.5264  112.13  122.18  108.33   1.0948
IC   H61   C5   *C6   H62   1.0944  111.11 -119.95  111.06   1.0931
IC   H61   C5   *C6   H63   1.0944  111.11  120.10  111.11   1.0944
patc firs none last none

! The following have not be rigorously tested
!
RESI PEGM            0.00  ! Peg monomer for polymer construction
                           !
GROUP                      !         H1A       H2A  
ATOM C1   CC32A     -0.01  !          |         |
ATOM H1B  HCA2A      0.09  ! (-C2) - C1 - O1 - C2 - 
ATOM H1A  HCA2A      0.09  !          |         |  
ATOM O1   OC30A     -0.34  !         H1B       H2B  
ATOM C2   CC32A     -0.01  !
ATOM H2A  HCA2A      0.09  !    
ATOM H2B  HCA2A      0.09  !    
BOND C1 H1A   C1 H1B   C1 O1  !  
BOND O1 C2    C2 H2A   C2 H2B !   
BOND C1 -C2   
!
IC -O1 -C2 C1  O1     0.000  0.000  180.0  0.000  0.000
IC -C2  C1 O1  C2     0.000  0.000  180.0  0.000  0.000
IC  C1  O1 C2 +C1     0.000  0.000  180.0  0.000  0.000
 
PRES HYD1            0.17  ! Complete terminal methyl group adjacent to ether O
                           !   H1C -
ATOM H1C   HCA3A     0.09  !
ATOM C1    CC33A    -0.10  !
ATOM H1A   HCA3A     0.09  !
ATOM H1B   HCA3A     0.09  !
BOND H1C C1

PRES HYD2            0.17  ! Complete terminal methyl group adjacent to ether O
                           !   H2C -
ATOM H2C   HCA3A     0.09  !
ATOM C2    CC33A    -0.10  !
ATOM H2A   HCA3A     0.09  !
ATOM H2B   HCA3A     0.09  !
BOND H2C C2

PRES MET1             0.00 ! Append terminal methyl group adjacent to CH2
                           !        HE2
                           !         |
ATOM CE  CC33A      -0.27  !   HE3 - CE - 
ATOM HE1 HCA3A       0.09  !         |
ATOM HE2 HCA3A       0.09  !        HE1
ATOM HE3 HCA3A       0.09  !
BOND CE C1  CE HE1  CE HE2  CE HE3
IC  CE  C1  O1  C2   0.00  0.00  180.00  0.00  0.00    

PRES MET2            0.00  ! Append terminal methyl group adjacent to CH2
                           !        HA3
                           !         |
ATOM CA  CC33A      -0.27  !   HA2 - CA - 
ATOM HA1 HCA3A       0.09  !         |
ATOM HA2 HCA3A       0.09  !        HA1
ATOM HA3 HCA3A       0.09  !
BOND CA C2  CA HA1  CA HA2  CA HA3
IC  CA  C2  O1  C1   0.00  0.00  180.00  0.00  0.00    

DEFAULT FIRST NONE LAST NONE

END

